MaddenOptimizationOption

class MaddenOptimizationOption(repMaxIterations=None, repFTol=None, repGradTol=None, polMaxIterations=None, polFTol=None, polGradTol=None)

Constructor of the option.

Parameters:
  • repMaxIterations (int) – The maximal number of iterations that are allowed during the optimization of the repulsive potential part.
  • repFTol (float) – Stop the optimization of the repulsive part of the Madden potential if the relative change in the objective function value is smaller than this value. If set to < 0, this stopping criterion is disabled.
  • repGradTol (float) – Stop the optimization of the repulsive part of the Madden potential if the 2-norm of the gradient of the objective function is smaller than this value. If set to < 0, this stopping criterion is disabled.
  • polMaxIterations (int) – The maximal number of iterations that are allowed during the optimization of the polarization potential part.
  • polFTol (float) – Stop the optimization of the polarization part of the Madden potential if the relative change in the objective function value is smaller than this value. If set to < 0, this stopping criterion is disabled.
  • polGradTol (float) – Stop the optimization of the polarization part of the Madden potential if the 2-norm of the gradient of the objective function is smaller than this value. If set to < 0, this stopping criterion is disabled.
getAllParameterNames()

Return the names of all used parameters as a list.

getAllParameters()

Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.

static getDefaults()

Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.

getParameter(parameterName)

Get the current value of the parameter parameterName.

setParameter(parameterName, value)

Set the parameter parameterName to the given value.

Parameters:
  • parameterName (str) – The name of the parameter that will be modified.
  • value – The new value that will be assigned to the parameter parameterName.

Usage Examples

Set up a Madden potential and add an optimization option to stop the internal optimization of the polarization potential after 20 iterations.

# Set up a Madden potential.
potential_set = Tangney_OSi_2002()

# Set up an optimization option to stop the optimization after 20 iterations.
optimization_option = MaddenOptimizationOption(
    polMaxIterations=20,
)
potential_set.addOption(optimization_option)

Notes

This option can be used to specify the details of the internal optimization in a Madden potential. It can be added to a TremoloXPotentialSet via the addOption() method.